2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),5,7,9-tetraene-6-carboxamide;dihydrochloride

C11H13Cl2N3O — CID 140995619

IUPAC2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),5,7,9-tetraene-6-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)C1=CC2CNC3=CC=CC(=C1)N32
InChIInChI=1S/C11H11N3O.2ClH/c12-11(15)7-4-8-2-1-3-10-13-6-9(5-7)14(8)10;;/h1-5,9,13H,6H2,(H2,12,15);2*1H
InChIKeyFZAMWEHVFLJMKQ-UHFFFAOYSA-N
MW274.15 g/mol
LogP0.82
Rot. Bonds1

About 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),5,7,9-tetraene-6-carboxamide;dihydrochloride

2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),5,7,9-tetraene-6-carboxamide;dihydrochloride (PubChem CID 140995619) has the molecular formula C11H13Cl2N3O and a molecular weight of 274.15 g/mol. Its IUPAC name is 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),5,7,9-tetraene-6-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),5,7,9-tetraene-6-carboxamide;dihydrochloride
PubChem CID140995619
Molecular FormulaC11H13Cl2N3O
Molecular Weight274.15 g/mol
Exact Mass273.04
IUPAC Name2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),5,7,9-tetraene-6-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)C1=CC2CNC3=CC=CC(=C1)N32
InChIInChI=1S/C11H11N3O.2ClH/c12-11(15)7-4-8-2-1-3-10-13-6-9(5-7)14(8)10;;/h1-5,9,13H,6H2,(H2,12,15);2*1H
InChIKeyFZAMWEHVFLJMKQ-UHFFFAOYSA-N
XLogP0.82
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,12-Diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide
CID 54091461
2,3,3a,7a-tetrahydro-1H-benzimidazole-5-carboxamide;hydrochloride
CID 70369714
3,7,13-Triazatricyclo[7.4.0.02,7]trideca-1(9),4,10-triene-4-carboxamide
CID 70978549
2,12-Diazatricyclo[6.3.1.04,12]dodeca-1(11),5,7,9-tetraene-6-carboxamide;trihydrochloride
CID 140995615
2,12-Diazatricyclo[6.3.1.04,12]dodeca-1(11),5,7,9-tetraene-6-carboxamide
CID 140995616
1,2,3,3a,4,5-Hexahydroimidazo[4,5-g]quinolin-6-one
CID 154150540
1,2,3,5-Tetrahydroimidazo[1,5-a]pyridine-8-carboxamide
CID 175520519
2,3,3a,7a-tetrahydro-1H-benzimidazole-5-carboxamide
CID 70369715

Frequently Asked Questions

What is the IUPAC name of 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),5,7,9-tetraene-6-carboxamide;dihydrochloride?
The IUPAC name of 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),5,7,9-tetraene-6-carboxamide;dihydrochloride (CID 140995619) is 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),5,7,9-tetraene-6-carboxamide;dihydrochloride.
What is the SMILES notation for 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),5,7,9-tetraene-6-carboxamide;dihydrochloride?
The canonical SMILES for 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),5,7,9-tetraene-6-carboxamide;dihydrochloride is Cl.Cl.NC(=O)C1=CC2CNC3=CC=CC(=C1)N32.
What is the InChIKey of 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),5,7,9-tetraene-6-carboxamide;dihydrochloride?
The InChIKey is FZAMWEHVFLJMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O.2ClH/c12-11(15)7-4-8-2-1-3-10-13-6-9(5-7)14(8)10;;/h1-5,9,13H,6H2,(H2,12,15);2*1H.
What are the key properties of 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),5,7,9-tetraene-6-carboxamide;dihydrochloride?
2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),5,7,9-tetraene-6-carboxamide;dihydrochloride has a molecular weight of 274.15 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),5,7,9-tetraene-6-carboxamide;dihydrochloride is sourced from PubChem (CID 140995619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).